GENERAL INFO

Title: 000221080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -753.181684554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3805 1.6167 0.0086 6.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3135 -98.2052 -92.0353 0.2495 0.0046 -0.0309

JOB |

Energies

Energy Value Units
SCF Done: -753.181681586 Eh
Zero-point correction 0.151584 Eh
Thermal correction to Energy 0.163236 Eh
Thermal correction to Enthalpy 0.164181 Eh
Thermal correction to Gibbs Free Energy 0.112898 Eh
Sum of electronic and zero-point Energies -753.030098 Eh
Sum of electronic and thermal Energies -753.018445 Eh
Sum of electronic and thermal Enthalpies -753.017501 Eh
Sum of electronic and thermal Free Energies -753.068783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3678 -1.6661 -0.0001 6.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7570 -98.2308 -92.0350 0.4190 -0.0022 -0.0004

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